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XTEULOBSYIIBTO-NSHDSACASA-N structure

XTEULOBSYIIBTO-NSHDSACASA-N structure

XTEULOBSYIIBTO-NSHDSACASA-N

Iupac Name：4-naphthalen-2-ylaniline

CAS No.: 209848-36-2

Molecular Weight：219.287

Modify Date.: 2021-08-31 21:56

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1. Names and Identifiers

1.1 Name: XTEULOBSYIIBTO-NSHDSACASA-N
1.2 Synonyms: (s)-1-benzyl-3 -fluoropyrrolidine AM100486 ZINC38671840

1.3 CAS No.: 209848-36-2

1.4 CID: 2760170

1.5 Molecular Formula: C₃₁H₂₄N₄O₄ (isomer)

1.6 Inchi: InChI=1S/C16H13N/c17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,17H2

1.7 InChkey: UDDATXIGLCWITG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)C3=CC=C(C=C3)N

1.9 Isomers Smiles: C1=CC=C2C=C(C=CC2=C1)C3=CC=C(C=C3)N

2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data

Molecular Weight: 219.287g/mol
Molecular Formula: C_₃₁H_₂₄N_₄O_₄
Compound Is Canonicalized: True
XLogP3-AA:
Exact Mass: 219.104799419
Monoisotopic Mass: 219.104799419
Complexity: 242
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 26
Heavy Atom Count: 17
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3.Computational chemical data

4.Recommended Suppliers